NP-MRD: Showing NP-Card for Pestaloficiol U (NP0015316)

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Record Information

Version

2.0

Created at

2021-01-06 00:29:14 UTC

Updated at

2021-07-15 17:19:37 UTC

NP-MRD ID

NP0015316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestaloficiol U

Provided By

NPAtlas

Description

Pestaloficiol U is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 76 79  0  0  0  0            999 V2000
   -4.0758    2.9861   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    1.6488   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    1.2030    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    2.0578    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.1832    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.8901   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -2.1466   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862   -2.8274   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -2.3003   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7175    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -4.0758    2.9861   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  2  0
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 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 23 42  2  0
 42 43  1  0
 14  5  1  0
 42 17  1  0
 41 24  1  0
 41 30  1  0
  1 44  1  0
  1 45  1  0
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  9 48  1  0
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 13 51  1  0
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 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 39 74  1  0
 40 75  1  0
 43 76  1  0
M  END


  Mrv1652307042107103D          

 76 79  0  0  0  0            999 V2000
   -4.0758    2.9861   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    1.6488   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    1.2030    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    2.0578    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.1832    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.8901   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -2.1466   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862   -2.8274   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -2.3003   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7175    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -4.3172    1.3732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -2.0799    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -2.6896    3.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.7876    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.1384    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -0.1595    4.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.5622    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.4913    3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.7811    4.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.0899    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.7539    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.5353    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.8433    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.4306    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.5308   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.1411   -1.6984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7520   -0.9174   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2995   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.3855   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -0.5323    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.0710    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.5070   -0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8650   -0.3924   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.1440   -2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.0456   -2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.9426   -3.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.2205    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.8227    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.9801    4.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.2820    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -0.1257    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.2429    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.6855    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    3.0934   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1155    3.5917   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -0.4029   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -3.0017   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -2.1470   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320   -1.2972   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -2.3892    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4326    5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.8146    4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    2.3605    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    3.6406    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.4262    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.9421   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.5299   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.5813   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.3958   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.7214   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.8730   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.0419   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1739   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.1732   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.2761   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5286    1.1976   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.9589   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -0.8875   -4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -0.4493   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.0005   -3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.6493    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.8320    4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.0145    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.0253    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 14  5  1  0  0  0  0
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 13 51  1  0  0  0  0
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 37 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2OC(C([H])=C(C2=C1[H])C1=C(O[H])C(C(=O)C2=C(O[H])C(Cl)=C(OC([H])([H])[H])C([H])=C2C(=O)OC([H])([H])[H])=C(O[H])C([H])=C1C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H33ClO9/c1-15(2)8-9-17-11-18(35)12-19-21(14-33(4,5)43-31(17)19)24-16(3)10-22(36)26(28(24)37)29(38)25-20(32(40)42-7)13-23(41-6)27(34)30(25)39/h8,10-14,35-37,39H,9H2,1-7H3

> <INCHI_KEY>
YZQIHIQIUVBGNF-UHFFFAOYSA-N

> <FORMULA>
C33H33ClO9

> <MOLECULAR_WEIGHT>
609.07

> <EXACT_MASS>
608.1813103

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.64664863304981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoate

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
9.193998309666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.816131994767897

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.475463243481027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605528406119741

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
175.08050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -4.0758    2.9861   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    1.6488   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    1.2030    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    2.0578    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.1832    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.8901   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -2.1466   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862   -2.8274   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -2.3003   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7175    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -4.3172    1.3732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2200    0.8433    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3987   -0.2820    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8281   -0.6855    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1155    3.5917   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -0.4029   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -3.0017   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -2.1470   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320   -1.2972   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -2.3892    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4326    5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.8146    4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    2.3605    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    3.6406    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.4262    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.9421   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.5299   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.5813   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.3958   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.7214   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.8730   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.0419   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1739   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.1732   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.2761   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.8610   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    1.1976   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.9589   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -0.8875   -4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -0.4493   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.0005   -3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.6493    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.8320    4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.0145    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.0253    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 23 42  2  0
 42 43  1  0
 14  5  1  0
 42 17  1  0
 41 24  1  0
 41 30  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
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 25 57  1  0
 27 58  1  0
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 28 61  1  0
 28 62  1  0
 28 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 39 74  1  0
 40 75  1  0
 43 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.076   2.986  -1.443  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.364   1.649  -1.065  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.213   1.203   0.263  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.817   2.058   1.056  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.533  -0.183   0.545  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.259  -0.890  -0.437  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.775  -2.147  -0.198  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.486  -2.827  -1.174  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.729  -2.300  -2.452  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.571  -2.717   1.037  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -6.223  -4.317   1.373  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -4.868  -2.080   2.033  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.681  -2.690   3.264  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.344  -0.788   1.760  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.664  -0.138   2.837  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.165  -0.160   4.021  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.392   0.562   2.709  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.014   1.491   3.653  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.958   1.781   4.656  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.794   2.090   3.611  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.093   1.754   2.585  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.354   2.535   2.531  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.220   0.843   1.628  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.784   0.431   0.635  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.477   0.531  -0.660  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.415   0.141  -1.698  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.752  -0.917  -2.585  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.756   1.300  -2.630  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.612  -0.386  -1.240  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.967  -0.532   0.063  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.169  -1.071   0.471  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.139  -1.507  -0.569  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.865  -0.392  -1.203  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.906  -0.144  -2.496  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.699   1.046  -2.978  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.244  -0.943  -3.552  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.498  -1.220   1.801  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.601  -0.823   2.760  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.940  -0.980   4.117  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.399  -0.282   2.379  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.068  -0.126   1.059  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.472   0.243   1.691  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.828  -0.686   0.757  0.00  0.00           O+0
HETATM   44  H   UNK     0      -3.121   3.093  -1.968  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.949   3.322  -2.051  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.115   3.592  -0.503  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.398  -0.403  -1.401  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.395  -3.002  -2.991  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.794  -2.147  -2.996  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.232  -1.297  -2.381  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.210  -2.389   4.058  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.802   2.433   5.391  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.514   2.815   4.359  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.018   2.361   3.412  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.092   3.641   2.642  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.923   2.426   1.607  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.517   0.942  -0.889  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.496  -1.530  -3.095  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.185  -1.581  -1.899  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.036  -0.396  -3.219  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.851   1.721  -3.115  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.358   0.873  -3.454  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.379   2.042  -2.106  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.628  -2.174  -1.309  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.902  -2.173  -0.089  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.411   0.276  -0.524  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.136   0.861  -3.975  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.529   1.198  -2.248  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.060   1.959  -2.966  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.854  -0.888  -4.498  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.289  -0.449  -3.813  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.061  -2.001  -3.268  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.458  -1.649   2.103  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.700  -1.832   4.581  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.681  -0.015   3.136  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.291  -1.025   0.011  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   48   49   50                                             
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   51                                                       
CONECT   14   12   15    5                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   52                                                       
CONECT   20   18   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   24   42                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26   58   59   60                                             
CONECT   28   26   61   62   63                                             
CONECT   29   26   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   64   65                                             
CONECT   33   32   34   66                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   67   68   69                                             
CONECT   36   34   70   71   72                                             
CONECT   37   31   38   73                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   74                                                       
CONECT   40   38   41   75                                                  
CONECT   41   40   24   30                                                  
CONECT   42   23   43   17                                                  
CONECT   43   42   76                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   13                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   43                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
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   -4.3636    1.6488   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    1.2030    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    2.0578    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.1832    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -0.8901   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -2.1466   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862   -2.8274   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -2.3003   -2.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -2.7175    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -4.3172    1.3732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -2.0799    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -2.6896    3.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.7876    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.1384    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -0.1595    4.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    0.5622    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9583    1.7811    4.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.0899    3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.7539    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.5353    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.8433    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.4306    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.5308   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.1411   -1.6984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7520   -0.9174   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.2995   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.3855   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -0.5323    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.0710    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.5070   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.3924   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.1440   -2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.0456   -2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.9426   -3.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.2205    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.8227    2.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.9801    4.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.2820    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -0.1257    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.2429    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.6855    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    3.0934   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    3.3217   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    3.5917   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -0.4029   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3949   -3.0017   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -2.1470   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320   -1.2972   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -2.3892    4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    2.4326    5.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.8146    4.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    2.3605    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    3.6406    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.4262    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    0.9421   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.5299   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.5813   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.3958   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.7214   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.8730   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.0419   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1739   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.1732   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.2761   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.8610   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    1.1976   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.9589   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538   -0.8875   -4.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -0.4493   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.0005   -3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.6493    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -1.8320    4.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.0145    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.0253    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
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 39 74  1  0
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 43 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoic acid	Generator

Chemical Formula

C₃₃H₃₃ClO₉

Average Mass

609.0700 Da

Monoisotopic Mass

608.18131 Da

IUPAC Name

methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoate

Traditional Name

methyl 4-chloro-2-{2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-4-yl]-4-methylbenzoyl}-3-hydroxy-5-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=C(Cl)C(O)=C1C(=O)C1=C(O)C=C(C)C(=C1O)C1=CC(C)(C)OC2=C(CC=C(C)C)C=C(O)C=C12

InChI Identifier

InChI=1S/C33H33ClO9/c1-15(2)8-9-17-11-18(35)12-19-21(14-33(4,5)43-31(17)19)24-16(3)10-22(36)26(28(24)37)29(38)25-20(32(40)42-7)13-23(41-6)27(34)30(25)39/h8,10-14,35-37,39H,9H2,1-7H3

InChI Key

YZQIHIQIUVBGNF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pestalotiopsis fici	NPAtlas	27015125

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.92	ALOGPS
logP	9.19	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.08 m³·mol⁻¹	ChemAxon
Polarizability	63.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011764

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132969604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestaloficiol U (NP0015316)

MOL for NP0015316 (Pestaloficiol U)

3D MOL for NP0015316 (Pestaloficiol U)

3D SDF for NP0015316 (Pestaloficiol U)

3D-SDF for NP0015316 (Pestaloficiol U)

PDB for NP0015316 (Pestaloficiol U)

3D PDB for NP0015316 (Pestaloficiol U)

SMILES for NP0015316 (Pestaloficiol U)

INCHI for NP0015316 (Pestaloficiol U)

Structure for NP0015316 (Pestaloficiol U)

3D Structure for NP0015316 (Pestaloficiol U)